• Formula : V2O5
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.544
    b = 3.571
    c = 4.383
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 112
  • Band gap = 1.7969 eV
    Direct Gap = 2.041 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of the product of Mg2+ insertion into V2O5 single crystals Locality: synthetic Sample: IIb,
    Journal of Solid State Chemistry 123, 317 (1996)

Band structure with spin-orbit coupling